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Anharmonicity in the Vibrational Modes Associated with H-H, N-H, O-H, and C-H bonds

Published online by Cambridge University Press:  17 March 2011

Sukit Limpijumnong
Sukit Limpijumnong*
Affiliation:
School of Physics, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand
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Abstract

The anharmonic contributions to the vibrational frequency of various H-H, N-H, O-H, and C-H bond configurations are investigated using first principles calculations. While harmonic approximation can be accurately used to calculate the local vibrational mode of most microscopic configurations, the configurations involving strong X-H bond are exceptions because of the exceptionally light mass of the H atom. We will explicitly present the magnitude of the anharmonic contributions to the total frequencies associated with X-H bonds in free molecules as well as in semiconductors defects.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 813: Symposium G – Hydrogen in Semiconductors , 2004 , H3.6
Copyright
Copyright © Materials Research Society 2004

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References

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